MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02971655

Type: Neutral
Formula: C₂₁H₁₈N₂OS₂

SMILES:

S1\C(=C\c2c3c(n(c2)Cc2cc(ccc2)C)cccc3)\C(=O)N(C)C1=S

InChI:

InChI=1/C21H18N2OS2/c1-14-6-5-7-15(10-14)12-23-13-16(17-8-3-4-9-18(17)23)11-19-20(24)22(2)21(25)26-19/h3-11,13H,12H2,1-2H3/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4884 kcal/mol

Physical Properties
Molecular Weight: 378.52 g/mol	logS: -6.66368	SlogP: 5.09542	Reactive groups: 0

Topological Properties
Globularity: 0.0923825	Sterimol/B1: 3.98122	Sterimol/B2: 4.10994	Sterimol/B3: 4.79246
Sterimol/B4: 7.27582	Sterimol/L: 17.789

Surface and Volume Properties
Accessible surface: 622.273	Positive charged surface: 327.878	Negative charged surface: 288.916	Volume: 358.375
Hydrophobic surface: 470.832	Hydrophilic surface: 151.441

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.